(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C21H21ClN2O — CID 7084838

IUPAC(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H21ClN2O/c1-12-10-17-18(11-13(12)2)24-21(14-6-8-15(22)9-7-14)20-16(23-17)4-3-5-19(20)25/h6-11,21,23-24H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyIYEQNSDOUQCIJS-NRFANRHFSA-N
MW352.87 g/mol
LogP5.54
Rot. Bonds1

About (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7084838) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7084838
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H21ClN2O/c1-12-10-17-18(11-13(12)2)24-21(14-6-8-15(22)9-7-14)20-16(23-17)4-3-5-19(20)25/h6-11,21,23-24H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyIYEQNSDOUQCIJS-NRFANRHFSA-N
XLogP5.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-6-(4-bromophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084841
(4R)-4-(4-chlorophenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 7590851
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(4S)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 756989
4-(4-chlorophenyl)-2,2-dioxo-1,3,4,6,7,8-hexahydro-2λ6,1,3-benzothiadiazin-5-one
CID 155294730
(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1126018
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
2-benzoyl-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883844
2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 22330355
(10S)-10-(4-chlorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879030
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
cyclohexyl 4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3751297

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7084838) is (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)N[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IYEQNSDOUQCIJS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-12-10-17-18(11-13(12)2)24-21(14-6-8-15(22)9-7-14)20-16(23-17)4-3-5-19(20)25/h6-11,21,23-24H,3-5H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 352.87 g/mol, XLogP of 5.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-chlorophenyl)-2,3-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7084838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).